A C++/pybind11 shared-memory plugin layer exposes VASP SCF and ionic data as NumPy arrays so Python can modify structure, forces, local potential, and occupancies in place.
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VASP Plugins: Linking the Vienna ab-initio Simulation Package with Python
A C++/pybind11 shared-memory plugin layer exposes VASP SCF and ionic data as NumPy arrays so Python can modify structure, forces, local potential, and occupancies in place.